Ethyl 4-bromo-2,3-dihydroxybenzoate

Introduction

CAS No. :	1312609-83-8	MDL No. :	MFCD27996707
Formula :	C9H9BrO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PSZXIAXXYJBWNW-UHFFFAOYSA-N
M.W :	261.07	Pubchem ID :	58316155
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.27
TPSA :	66.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	2.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.144 mg/ml ; 0.00055 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0493 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.68 mg/ml ; 0.00261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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